3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride

C14H16Cl2N2O2S — CID 82916483

IUPAC3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride
SMILESCc1ccccc1-n1nc(C(C)(C)C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O2S/c1-9-7-5-6-8-10(9)18-13(15)11(21(16,19)20)12(17-18)14(2,3)4/h5-8H,1-4H3
InChIKeyIJHSDCNFPWZXCV-UHFFFAOYSA-N
MW347.27 g/mol
LogP4.06
Rot. Bonds2

About 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride

3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride (PubChem CID 82916483) has the molecular formula C14H16Cl2N2O2S and a molecular weight of 347.27 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride
PubChem CID82916483
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride
SMILESCc1ccccc1-n1nc(C(C)(C)C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O2S/c1-9-7-5-6-8-10(9)18-13(15)11(21(16,19)20)12(17-18)14(2,3)4/h5-8H,1-4H3
InChIKeyIJHSDCNFPWZXCV-UHFFFAOYSA-N
XLogP4.06
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride (CID 82916483) is 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride is Cc1ccccc1-n1nc(C(C)(C)C)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride?
The InChIKey is IJHSDCNFPWZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c1-9-7-5-6-8-10(9)18-13(15)11(21(16,19)20)12(17-18)14(2,3)4/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride?
3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride has a molecular weight of 347.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-(2-methylphenyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82916483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).